NPASS Natural Product

Natural Product: NPC329501

Natural Product ID:	NPC329501
Common Name:	N,N-Dimethylpropan-2-Amine
IUPAC Name:	N,N-dimethylpropan-2-amine
Synonyms:
Molecular Formula:	C5H13N
Standard InCHIKey:	VMOWKUTXPNPTEN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H13N/c1-5(2)6(3)4/h5H,1-4H3
Canonical SMILES:	CN(C(C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO21507	Ephedra intermedia	Species	Ephedraceae	Eukaryota	TCM_Taiwan*
NPO28125	Ephedra equisetina	Species	Ephedraceae	Eukaryota	TCM_Taiwan*
NPO7976	Ephedra gerardiana	Species	Ephedraceae	Eukaryota	TCM_Taiwan*

Biological Activity

Activity Type	# Activity
Potency	6

Activity Type	# Activity
Cell Line	1
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		24424.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27167.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		68241	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		85.9	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC329501 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	20248
0.1-0.2	9081
0.2-0.3	1153
0.3-0.4	324
0.4-0.5	47
0.5-0.6	28
0.6-0.7	6
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7273	Intermediate Similarity	NPC258096
0.7037	Intermediate Similarity	NPC285308
0.6667	Remote Similarity	NPC266347
0.6316	Remote Similarity	NPC35268
0.6154	Remote Similarity	NPC263968
0.6	Remote Similarity	NPC245814
0.6	Remote Similarity	NPC119368
0.6	Remote Similarity	NPC318947
0.5833	Remote Similarity	NPC27869
0.5833	Remote Similarity	NPC51917
0.5789	Remote Similarity	NPC274538
0.5789	Remote Similarity	NPC246534
0.5769	Remote Similarity	NPC133836

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC329501 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3024
0.1-0.2	5275
0.2-0.3	553
0.3-0.4	222
0.4-0.5	52
0.5-0.6	34
0.6-0.7	0
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8421	Intermediate Similarity	NPD8816	Approved
0.5926	Remote Similarity	NPD8790	Approved
0.5926	Remote Similarity	NPD8789	Approved
0.5667	Remote Similarity	NPD2706	Approved
0.5667	Remote Similarity	NPD3734	Approved
0.5667	Remote Similarity	NPD2705	Approved

Structure

External Identifiers

PubChem CID	70452
ChEMBL	CHEMBL1524256
ZINC

Physicochemical Properties

Molecular Weight:	87.10
ALogP:	0.27
MLogP:	1.9
XLogP:	0.946
# Rotatable Bonds:	5
Polar Surface Area:	3.24
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	6

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